REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2olt_1_A DATA FIRST_RESID 13 DATA SEQUENCE SPIKPLQEHX DKVYDCASLL VPFFEATITG NWDDAVQIRK QISLAEKQGD DATA SEQUENCE SLKREIRLTL PSGLFXPVER TDLLELLTQQ DKIANKAKDI SGRVIGRQLL DATA SEQUENCE IPQALQVPFI AYLQRCIDAV GLAQQVINEL DDLLEAGFRG REVDFVAKXI DATA SEQUENCE NELDIIEEDT DDLQIQLRRQ LFALESELNP VDVXFLYKTI EWVGGLADLA DATA SEQUENCE ERVGSRLELX LARV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.600 174.600 -0.000 0.000 1.055 13 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 13 S CB 0.000 nan 63.200 nan 0.000 0.593 14 P HA 0.092 nan 4.420 nan 0.000 0.222 14 P C 1.326 178.624 177.300 -0.002 0.000 1.147 14 P CA 0.994 64.091 63.100 -0.004 0.000 0.790 14 P CB -0.112 31.583 31.700 -0.009 0.000 0.780 15 I N -1.017 119.552 120.570 -0.001 0.000 2.928 15 I HA -0.079 4.087 4.170 -0.007 0.000 0.266 15 I C 2.525 178.650 176.117 0.014 0.000 1.234 15 I CA 0.796 62.099 61.300 0.005 0.000 1.483 15 I CB -1.593 36.408 38.000 0.001 0.000 1.097 15 I HN 0.084 nan 8.210 nan 0.000 0.455 16 K N 1.177 121.585 120.400 0.013 0.000 2.032 16 K HA -0.132 4.184 4.320 -0.007 0.000 0.209 16 K C -0.097 176.520 176.600 0.027 0.000 1.048 16 K CA 2.011 58.309 56.287 0.019 0.000 0.927 16 K CB -1.665 30.844 32.500 0.014 0.000 0.712 16 K HN 0.551 nan 8.250 nan 0.000 0.441 17 P HA -0.068 nan 4.420 nan 0.000 0.218 17 P C 1.384 178.717 177.300 0.055 0.000 1.149 17 P CA 0.823 63.943 63.100 0.033 0.000 0.817 17 P CB -0.023 31.687 31.700 0.016 0.000 0.785 18 L N -0.577 120.672 121.223 0.042 0.000 2.093 18 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 18 L C 2.330 179.259 176.870 0.099 0.000 1.085 18 L CA 1.909 56.787 54.840 0.063 0.000 0.755 18 L CB -1.613 40.467 42.059 0.035 0.000 0.904 18 L HN 0.122 nan 8.230 nan 0.000 0.435 19 Q N -0.424 119.416 119.800 0.067 0.000 2.084 19 Q HA -0.249 4.087 4.340 -0.007 0.000 0.202 19 Q C 2.075 178.113 176.000 0.063 0.000 0.978 19 Q CA 1.652 57.490 55.803 0.058 0.000 0.844 19 Q CB -0.096 28.665 28.738 0.038 0.000 0.898 19 Q HN 0.493 nan 8.270 nan 0.000 0.426 20 E N 0.295 120.534 120.200 0.067 0.000 2.077 20 E HA -0.191 4.155 4.350 -0.007 0.000 0.193 20 E C 0.934 177.583 176.600 0.083 0.000 0.989 20 E CA 0.382 56.820 56.400 0.063 0.000 0.800 20 E CB 0.004 29.738 29.700 0.057 0.000 0.746 20 E HN 0.332 nan 8.360 nan 0.000 0.452 24 K N 1.962 122.344 120.400 -0.030 0.000 2.057 24 K HA 0.019 4.335 4.320 -0.007 0.000 0.207 24 K C 1.858 178.399 176.600 -0.098 0.000 1.049 24 K CA 1.419 57.666 56.287 -0.067 0.000 0.931 24 K CB -0.557 31.876 32.500 -0.113 0.000 0.714 24 K HN 0.038 nan 8.250 nan 0.000 0.440 25 V N 0.422 120.236 119.914 -0.166 0.000 2.343 25 V HA -0.243 3.873 4.120 -0.007 0.000 0.247 25 V C 2.054 178.128 176.094 -0.034 0.000 1.051 25 V CA 2.023 64.240 62.300 -0.137 0.000 1.036 25 V CB -0.639 31.076 31.823 -0.180 0.000 0.654 25 V HN 0.387 nan 8.190 nan 0.000 0.451 26 Y N 1.457 121.712 120.300 -0.075 0.000 2.145 26 Y HA -0.246 4.300 4.550 -0.007 0.000 0.286 26 Y C 2.346 178.223 175.900 -0.039 0.000 1.145 26 Y CA 2.056 60.129 58.100 -0.045 0.000 1.148 26 Y CB -0.395 38.045 38.460 -0.032 0.000 0.981 26 Y HN 0.341 nan 8.280 nan 0.000 0.507 27 D N -0.551 119.815 120.400 -0.057 0.000 2.123 27 D HA -0.255 4.380 4.640 -0.007 0.000 0.196 27 D C 2.481 178.678 176.300 -0.171 0.000 0.992 27 D CA 1.583 55.511 54.000 -0.120 0.000 0.833 27 D CB -1.036 39.755 40.800 -0.015 0.000 0.954 27 D HN 0.501 nan 8.370 nan 0.000 0.455 28 C N 0.995 120.214 119.300 -0.135 0.000 2.432 28 C HA 0.026 4.481 4.460 -0.007 0.000 0.277 28 C C 2.876 177.777 174.990 -0.148 0.000 1.249 28 C CA 1.443 60.387 59.018 -0.125 0.000 1.725 28 C CB -1.066 26.610 27.740 -0.106 0.000 2.028 28 C HN 0.325 nan 8.230 nan 0.000 0.477 29 A N 0.039 122.755 122.820 -0.173 0.000 1.933 29 A HA -0.091 4.225 4.320 -0.007 0.000 0.218 29 A C 2.369 179.830 177.584 -0.204 0.000 1.175 29 A CA 2.246 54.185 52.037 -0.163 0.000 0.628 29 A CB -1.010 17.904 19.000 -0.142 0.000 0.814 29 A HN 0.652 nan 8.150 nan 0.000 0.444 30 S N -0.122 115.360 115.700 -0.364 0.000 2.400 30 S HA -0.097 4.369 4.470 -0.007 0.000 0.232 30 S C 1.632 176.149 174.600 -0.139 0.000 1.025 30 S CA 1.295 59.291 58.200 -0.340 0.000 0.993 30 S CB -0.447 62.444 63.200 -0.516 0.000 0.808 30 S HN 0.526 nan 8.310 nan 0.000 0.478 31 L N 1.080 122.238 121.223 -0.109 0.000 2.450 31 L HA -0.042 4.293 4.340 -0.007 0.000 0.224 31 L C 1.862 178.761 176.870 0.050 0.000 1.149 31 L CA 0.517 55.338 54.840 -0.032 0.000 0.816 31 L CB -0.519 41.510 42.059 -0.050 0.000 0.932 31 L HN 0.316 nan 8.230 nan 0.000 0.449 32 L N -1.345 119.912 121.223 0.056 0.000 2.191 32 L HA -0.196 4.140 4.340 -0.007 0.000 0.212 32 L C 2.404 179.505 176.870 0.385 0.000 1.103 32 L CA 0.683 55.660 54.840 0.228 0.000 0.769 32 L CB -0.432 41.772 42.059 0.242 0.000 0.908 32 L HN 0.096 nan 8.230 nan 0.000 0.438 33 V N 0.456 120.493 119.914 0.205 0.000 2.244 33 V HA -0.135 3.981 4.120 -0.007 0.000 0.244 33 V C -0.207 175.994 176.094 0.178 0.000 1.042 33 V CA 1.963 64.375 62.300 0.187 0.000 1.006 33 V CB -1.665 30.203 31.823 0.075 0.000 0.641 33 V HN 0.360 nan 8.190 nan 0.000 0.446 34 P HA -0.186 nan 4.420 nan 0.000 0.220 34 P C 1.734 179.075 177.300 0.069 0.000 1.148 34 P CA 1.438 64.581 63.100 0.072 0.000 0.803 34 P CB -0.147 31.579 31.700 0.044 0.000 0.782 35 F N 0.507 120.442 119.950 -0.025 0.000 2.046 35 F HA -0.187 4.337 4.527 -0.006 0.000 0.297 35 F C 2.060 177.756 175.800 -0.174 0.000 1.123 35 F CA 1.621 59.545 58.000 -0.128 0.000 1.199 35 F CB -1.119 37.776 39.000 -0.176 0.000 0.972 35 F HN -0.292 nan 8.300 nan 0.000 0.474 36 F N 1.235 121.162 119.950 -0.039 0.000 2.134 36 F HA -0.140 4.382 4.527 -0.007 0.000 0.299 36 F C 2.443 178.131 175.800 -0.186 0.000 1.097 36 F CA 1.878 59.801 58.000 -0.129 0.000 1.264 36 F CB -0.905 38.225 39.000 0.217 0.000 1.001 36 F HN 0.071 nan 8.300 nan 0.000 0.479 37 E N -0.076 120.170 120.200 0.076 0.000 2.097 37 E HA -0.256 4.090 4.350 -0.007 0.000 0.196 37 E C 2.393 178.906 176.600 -0.146 0.000 1.000 37 E CA 1.134 57.529 56.400 -0.009 0.000 0.804 37 E CB -0.360 29.347 29.700 0.013 0.000 0.740 37 E HN 0.407 nan 8.360 nan 0.000 0.454 38 A N 1.141 123.812 122.820 -0.249 0.000 1.898 38 A HA -0.190 4.125 4.320 -0.007 0.000 0.216 38 A C 2.476 179.713 177.584 -0.579 0.000 1.181 38 A CA 2.090 53.915 52.037 -0.354 0.000 0.620 38 A CB -1.124 17.664 19.000 -0.353 0.000 0.819 38 A HN 0.421 nan 8.150 nan 0.000 0.442 39 T N -1.374 112.693 114.554 -0.812 0.000 2.759 39 T HA -0.116 4.230 4.350 -0.007 0.000 0.269 39 T C 1.801 176.134 174.700 -0.611 0.000 1.042 39 T CA 1.590 62.990 62.100 -1.166 0.000 1.140 39 T CB -0.597 67.596 68.868 -1.126 0.000 0.864 39 T HN 0.331 nan 8.240 nan 0.000 0.455 40 I N 2.367 122.748 120.570 -0.314 0.000 2.315 40 I HA -0.106 4.060 4.170 -0.007 0.000 0.248 40 I C 2.767 178.809 176.117 -0.125 0.000 1.117 40 I CA 1.633 62.849 61.300 -0.140 0.000 1.404 40 I CB -0.482 37.488 38.000 -0.051 0.000 1.071 40 I HN 0.498 nan 8.210 nan 0.000 0.419 41 T N -2.028 112.428 114.554 -0.165 0.000 3.148 41 T HA 0.225 4.571 4.350 -0.007 0.000 0.253 41 T C 1.484 176.110 174.700 -0.123 0.000 1.134 41 T CA 0.382 62.413 62.100 -0.116 0.000 1.051 41 T CB 0.129 68.933 68.868 -0.106 0.000 0.959 41 T HN 0.530 nan 8.240 nan 0.000 0.525 42 G N 1.865 110.547 108.800 -0.197 0.000 2.148 42 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.254 42 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.254 42 G C -0.131 174.674 174.900 -0.159 0.000 0.981 42 G CA -0.115 44.913 45.100 -0.120 0.000 0.670 42 G HN 0.623 nan 8.290 nan 0.000 0.528 43 N N 0.340 118.855 118.700 -0.307 0.000 3.034 43 N HA 0.421 5.157 4.740 -0.007 0.000 0.265 43 N C 0.801 176.132 175.510 -0.298 0.000 1.166 43 N CA -0.425 52.502 53.050 -0.205 0.000 1.081 43 N CB 0.049 38.435 38.487 -0.168 0.000 1.378 43 N HN 0.523 nan 8.380 nan 0.000 0.520 44 W N 0.203 121.460 121.300 -0.072 0.000 2.425 44 W HA -0.030 4.625 4.660 -0.007 0.000 0.277 44 W C 1.276 177.764 176.519 -0.051 0.000 1.231 44 W CA 0.266 57.564 57.345 -0.078 0.000 1.248 44 W CB 0.175 29.598 29.460 -0.063 0.000 1.117 44 W HN 0.328 nan 8.180 nan 0.000 0.568 45 D N 0.146 120.628 120.400 0.137 0.000 2.117 45 D HA -0.173 4.463 4.640 -0.007 0.000 0.197 45 D C 1.547 177.868 176.300 0.035 0.000 0.987 45 D CA 1.550 55.600 54.000 0.083 0.000 0.829 45 D CB -0.566 40.267 40.800 0.055 0.000 0.961 45 D HN 0.083 nan 8.370 nan 0.000 0.460 46 D N 0.343 120.733 120.400 -0.017 0.000 2.144 46 D HA -0.069 4.566 4.640 -0.007 0.000 0.199 46 D C 1.993 178.263 176.300 -0.050 0.000 0.984 46 D CA 1.114 55.090 54.000 -0.040 0.000 0.834 46 D CB -0.257 40.497 40.800 -0.078 0.000 0.955 46 D HN 0.129 nan 8.370 nan 0.000 0.465 47 A N 0.559 123.298 122.820 -0.134 0.000 1.933 47 A HA -0.131 4.185 4.320 -0.007 0.000 0.218 47 A C 2.514 180.175 177.584 0.130 0.000 1.175 47 A CA 1.109 53.042 52.037 -0.175 0.000 0.628 47 A CB -0.690 17.980 19.000 -0.550 0.000 0.814 47 A HN 0.144 nan 8.150 nan 0.000 0.444 48 V N 0.034 120.027 119.914 0.132 0.000 2.343 48 V HA -0.328 3.788 4.120 -0.007 0.000 0.247 48 V C 2.733 178.889 176.094 0.102 0.000 1.051 48 V CA 2.359 64.750 62.300 0.152 0.000 1.036 48 V CB -0.817 31.080 31.823 0.123 0.000 0.654 48 V HN 0.806 nan 8.190 nan 0.000 0.451 49 Q N -0.246 119.596 119.800 0.070 0.000 2.084 49 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 49 Q C 2.171 178.203 176.000 0.052 0.000 0.978 49 Q CA 1.992 57.823 55.803 0.046 0.000 0.844 49 Q CB -0.185 28.570 28.738 0.028 0.000 0.898 49 Q HN 0.659 nan 8.270 nan 0.000 0.426 50 I N 0.361 120.983 120.570 0.085 0.000 2.315 50 I HA -0.237 3.929 4.170 -0.007 0.000 0.248 50 I C 2.553 178.711 176.117 0.069 0.000 1.117 50 I CA 1.129 62.489 61.300 0.099 0.000 1.404 50 I CB -0.223 37.875 38.000 0.164 0.000 1.071 50 I HN 0.188 nan 8.210 nan 0.000 0.419 51 R N 1.874 122.434 120.500 0.100 0.000 2.120 51 R HA -0.165 4.171 4.340 -0.007 0.000 0.234 51 R C 1.991 178.259 176.300 -0.053 0.000 1.123 51 R CA 1.620 57.680 56.100 -0.067 0.000 0.975 51 R CB -0.294 29.995 30.300 -0.019 0.000 0.866 51 R HN 0.217 nan 8.270 nan 0.000 0.446 52 K N 0.096 120.493 120.400 -0.005 0.000 2.097 52 K HA -0.155 4.161 4.320 -0.007 0.000 0.206 52 K C 2.276 178.862 176.600 -0.024 0.000 1.049 52 K CA 1.940 58.220 56.287 -0.013 0.000 0.933 52 K CB -0.067 32.435 32.500 0.003 0.000 0.717 52 K HN 0.405 nan 8.250 nan 0.000 0.442 53 Q N 0.535 120.323 119.800 -0.019 0.000 2.079 53 Q HA -0.103 4.233 4.340 -0.007 0.000 0.200 53 Q C 2.169 178.140 176.000 -0.049 0.000 0.974 53 Q CA 1.209 56.997 55.803 -0.025 0.000 0.840 53 Q CB -0.130 28.601 28.738 -0.013 0.000 0.898 53 Q HN 0.320 nan 8.270 nan 0.000 0.430 54 I N 0.392 120.916 120.570 -0.076 0.000 2.226 54 I HA -0.286 3.880 4.170 -0.007 0.000 0.245 54 I C 2.276 178.335 176.117 -0.096 0.000 1.100 54 I CA 0.958 62.191 61.300 -0.111 0.000 1.374 54 I CB -0.199 37.687 38.000 -0.190 0.000 1.057 54 I HN 0.099 nan 8.210 nan 0.000 0.413 55 S N 0.665 116.314 115.700 -0.086 0.000 2.382 55 S HA -0.161 4.305 4.470 -0.007 0.000 0.228 55 S C 1.870 176.442 174.600 -0.047 0.000 1.027 55 S CA 1.170 59.330 58.200 -0.066 0.000 0.991 55 S CB -0.345 62.822 63.200 -0.055 0.000 0.823 55 S HN 0.304 nan 8.310 nan 0.000 0.469 56 L N 2.082 123.281 121.223 -0.040 0.000 2.017 56 L HA 0.003 4.339 4.340 -0.007 0.000 0.208 56 L C 2.348 179.200 176.870 -0.031 0.000 1.073 56 L CA 2.049 56.872 54.840 -0.028 0.000 0.745 56 L CB -1.137 40.908 42.059 -0.022 0.000 0.894 56 L HN 0.232 nan 8.230 nan 0.000 0.432 57 A N -0.935 121.860 122.820 -0.041 0.000 1.940 57 A HA -0.236 4.080 4.320 -0.007 0.000 0.219 57 A C 2.322 179.875 177.584 -0.052 0.000 1.176 57 A CA 1.781 53.789 52.037 -0.047 0.000 0.631 57 A CB -0.741 18.223 19.000 -0.060 0.000 0.814 57 A HN 0.597 nan 8.150 nan 0.000 0.446 58 E N 0.283 120.451 120.200 -0.054 0.000 2.072 58 E HA -0.200 4.146 4.350 -0.007 0.000 0.191 58 E C 2.023 178.609 176.600 -0.022 0.000 0.985 58 E CA 1.460 57.833 56.400 -0.046 0.000 0.801 58 E CB -0.239 29.429 29.700 -0.053 0.000 0.750 58 E HN 0.671 nan 8.360 nan 0.000 0.452 59 K N 0.288 120.676 120.400 -0.020 0.000 2.026 59 K HA -0.172 4.144 4.320 -0.007 0.000 0.208 59 K C 2.289 178.891 176.600 0.003 0.000 1.048 59 K CA 1.474 57.757 56.287 -0.007 0.000 0.929 59 K CB -0.000 32.494 32.500 -0.011 0.000 0.713 59 K HN 0.123 nan 8.250 nan 0.000 0.439 60 Q N -0.624 119.174 119.800 -0.003 0.000 2.084 60 Q HA -0.117 4.219 4.340 -0.007 0.000 0.202 60 Q C 2.132 178.145 176.000 0.022 0.000 0.978 60 Q CA 1.500 57.306 55.803 0.005 0.000 0.844 60 Q CB -0.226 28.509 28.738 -0.005 0.000 0.898 60 Q HN 0.513 nan 8.270 nan 0.000 0.426 61 G N 0.934 109.736 108.800 0.003 0.000 2.418 61 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.217 61 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.217 61 G C 0.938 175.931 174.900 0.155 0.000 1.158 61 G CA 1.206 46.320 45.100 0.023 0.000 0.771 61 G HN 0.401 nan 8.290 nan 0.000 0.545 62 D N 0.141 120.596 120.400 0.092 0.000 2.144 62 D HA -0.078 4.558 4.640 -0.007 0.000 0.199 62 D C 2.596 178.932 176.300 0.061 0.000 0.984 62 D CA 1.447 55.495 54.000 0.081 0.000 0.834 62 D CB -0.019 40.806 40.800 0.041 0.000 0.955 62 D HN 0.260 nan 8.370 nan 0.000 0.465 63 S N -0.477 115.253 115.700 0.050 0.000 2.368 63 S HA -0.076 4.390 4.470 -0.007 0.000 0.224 63 S C 2.049 176.677 174.600 0.046 0.000 1.029 63 S CA 0.599 58.821 58.200 0.036 0.000 0.988 63 S CB -0.286 62.930 63.200 0.026 0.000 0.838 63 S HN 0.316 nan 8.310 nan 0.000 0.462 64 L N 1.516 122.786 121.223 0.079 0.000 2.046 64 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 64 L C 2.607 179.508 176.870 0.052 0.000 1.077 64 L CA 1.390 56.284 54.840 0.089 0.000 0.747 64 L CB -0.547 41.611 42.059 0.165 0.000 0.896 64 L HN 0.307 nan 8.230 nan 0.000 0.432 65 K N 0.690 121.124 120.400 0.057 0.000 2.032 65 K HA -0.263 4.053 4.320 -0.007 0.000 0.209 65 K C 2.364 178.938 176.600 -0.043 0.000 1.048 65 K CA 1.665 57.906 56.287 -0.076 0.000 0.927 65 K CB -0.123 32.341 32.500 -0.059 0.000 0.712 65 K HN 0.136 nan 8.250 nan 0.000 0.441 66 R N 0.446 120.941 120.500 -0.008 0.000 2.083 66 R HA -0.199 4.136 4.340 -0.007 0.000 0.237 66 R C 2.449 178.743 176.300 -0.010 0.000 1.137 66 R CA 2.170 58.265 56.100 -0.008 0.000 0.951 66 R CB -0.384 29.918 30.300 0.002 0.000 0.851 66 R HN 0.404 nan 8.270 nan 0.000 0.434 67 E N 1.078 121.276 120.200 -0.003 0.000 2.077 67 E HA -0.152 4.194 4.350 -0.007 0.000 0.193 67 E C 1.947 178.540 176.600 -0.011 0.000 0.989 67 E CA 1.521 57.919 56.400 -0.003 0.000 0.800 67 E CB -0.696 29.008 29.700 0.006 0.000 0.746 67 E HN 0.553 nan 8.360 nan 0.000 0.452 68 I N -0.012 120.545 120.570 -0.022 0.000 2.179 68 I HA -0.266 3.900 4.170 -0.007 0.000 0.242 68 I C 2.916 179.013 176.117 -0.033 0.000 1.088 68 I CA 1.617 62.897 61.300 -0.033 0.000 1.357 68 I CB -0.208 37.756 38.000 -0.060 0.000 1.051 68 I HN 0.188 nan 8.210 nan 0.000 0.409 69 R N 0.457 120.935 120.500 -0.038 0.000 2.120 69 R HA -0.086 4.250 4.340 -0.007 0.000 0.234 69 R C 1.964 178.252 176.300 -0.020 0.000 1.123 69 R CA 1.125 57.206 56.100 -0.031 0.000 0.975 69 R CB -0.217 30.064 30.300 -0.031 0.000 0.866 69 R HN 0.369 nan 8.270 nan 0.000 0.446 70 L N -0.468 120.746 121.223 -0.016 0.000 2.592 70 L HA 0.067 4.403 4.340 -0.007 0.000 0.227 70 L C 1.242 178.106 176.870 -0.009 0.000 1.127 70 L CA 0.483 55.317 54.840 -0.011 0.000 0.884 70 L CB 0.247 42.301 42.059 -0.008 0.000 1.065 70 L HN 0.162 nan 8.230 nan 0.000 0.457 71 T N -1.314 113.233 114.554 -0.011 0.000 3.114 71 T HA -0.024 4.322 4.350 -0.007 0.000 0.240 71 T C 1.887 176.581 174.700 -0.010 0.000 0.983 71 T CA 0.210 62.305 62.100 -0.009 0.000 1.151 71 T CB -0.012 68.851 68.868 -0.008 0.000 0.974 71 T HN -0.027 nan 8.240 nan 0.000 0.442 72 L N 2.718 123.932 121.223 -0.014 0.000 2.040 72 L HA -0.134 4.202 4.340 -0.007 0.000 0.228 72 L C -0.550 176.313 176.870 -0.012 0.000 1.092 72 L CA 2.522 57.354 54.840 -0.014 0.000 0.805 72 L CB -1.919 40.128 42.059 -0.020 0.000 0.905 72 L HN 0.379 nan 8.230 nan 0.000 0.443 73 P HA -0.132 nan 4.420 nan 0.000 0.221 73 P C 1.396 178.692 177.300 -0.008 0.000 1.141 73 P CA 1.745 64.840 63.100 -0.009 0.000 0.794 73 P CB -0.242 31.452 31.700 -0.009 0.000 0.764 74 S N -1.059 114.636 115.700 -0.007 0.000 2.577 74 S HA 0.222 4.688 4.470 -0.007 0.000 0.219 74 S C 1.270 175.867 174.600 -0.006 0.000 0.962 74 S CA -0.152 58.044 58.200 -0.006 0.000 0.921 74 S CB -0.168 63.029 63.200 -0.005 0.000 0.789 74 S HN 0.236 nan 8.310 nan 0.000 0.497 75 G N 0.948 109.744 108.800 -0.007 0.000 2.441 75 G HA2 0.501 4.457 3.960 -0.007 0.000 0.243 75 G HA3 0.501 4.457 3.960 -0.007 0.000 0.243 75 G C 0.490 175.386 174.900 -0.006 0.000 1.281 75 G CA 0.118 45.214 45.100 -0.007 0.000 0.854 75 G HN 0.359 nan 8.290 nan 0.000 0.560 76 L N 2.232 123.452 121.223 -0.006 0.000 2.541 76 L HA 0.769 5.105 4.340 -0.007 0.000 0.189 76 L C 1.588 178.455 176.870 -0.006 0.000 1.374 76 L CA -0.142 54.695 54.840 -0.005 0.000 2.938 76 L CB -0.926 41.131 42.059 -0.004 0.000 2.789 76 L HN 0.563 nan 8.230 nan 0.000 1.068 80 V N -2.300 117.603 119.914 -0.020 0.000 3.102 80 V HA 0.743 4.859 4.120 -0.007 0.000 0.312 80 V C -0.505 175.579 176.094 -0.017 0.000 1.135 80 V CA -0.912 61.376 62.300 -0.021 0.000 1.022 80 V CB 2.757 34.566 31.823 -0.023 0.000 1.056 80 V HN -0.046 nan 8.190 nan 0.000 0.436 81 E N 1.300 121.490 120.200 -0.016 0.000 2.316 81 E HA 0.300 4.646 4.350 -0.007 0.000 0.275 81 E C 0.854 177.446 176.600 -0.013 0.000 1.029 81 E CA -0.087 56.305 56.400 -0.014 0.000 0.871 81 E CB 1.505 31.198 29.700 -0.012 0.000 1.022 81 E HN 0.608 nan 8.360 nan 0.000 0.418 82 R N 0.858 121.351 120.500 -0.013 0.000 2.103 82 R HA -0.174 4.161 4.340 -0.007 0.000 0.242 82 R C 2.211 178.503 176.300 -0.014 0.000 1.142 82 R CA 2.303 58.395 56.100 -0.014 0.000 0.960 82 R CB -0.420 29.873 30.300 -0.013 0.000 0.858 82 R HN 0.643 nan 8.270 nan 0.000 0.439 83 T N -1.097 113.450 114.554 -0.012 0.000 2.821 83 T HA -0.120 4.225 4.350 -0.007 0.000 0.267 83 T C 1.381 176.075 174.700 -0.011 0.000 1.046 83 T CA 1.353 63.446 62.100 -0.011 0.000 1.139 83 T CB -0.214 68.649 68.868 -0.009 0.000 0.871 83 T HN 0.094 nan 8.240 nan 0.000 0.454 84 D N 1.548 121.942 120.400 -0.010 0.000 2.117 84 D HA 0.017 4.653 4.640 -0.007 0.000 0.197 84 D C 2.149 178.443 176.300 -0.010 0.000 0.987 84 D CA 0.800 54.796 54.000 -0.008 0.000 0.829 84 D CB -0.306 40.489 40.800 -0.008 0.000 0.961 84 D HN 0.385 nan 8.370 nan 0.000 0.460 85 L N 0.263 121.477 121.223 -0.014 0.000 2.093 85 L HA -0.120 4.216 4.340 -0.007 0.000 0.208 85 L C 2.568 179.421 176.870 -0.029 0.000 1.085 85 L CA 0.529 55.357 54.840 -0.019 0.000 0.755 85 L CB -0.311 41.736 42.059 -0.021 0.000 0.904 85 L HN 0.034 nan 8.230 nan 0.000 0.435 86 L N -0.533 120.673 121.223 -0.028 0.000 2.027 86 L HA -0.187 4.149 4.340 -0.007 0.000 0.206 86 L C 2.609 179.462 176.870 -0.029 0.000 1.074 86 L CA 1.310 56.129 54.840 -0.035 0.000 0.745 86 L CB -0.476 41.567 42.059 -0.027 0.000 0.898 86 L HN 0.287 nan 8.230 nan 0.000 0.433 87 E N -0.076 120.114 120.200 -0.016 0.000 2.110 87 E HA -0.255 4.091 4.350 -0.007 0.000 0.193 87 E C 2.105 178.704 176.600 -0.002 0.000 0.988 87 E CA 1.052 57.448 56.400 -0.007 0.000 0.804 87 E CB -0.150 29.550 29.700 -0.001 0.000 0.745 87 E HN 0.265 nan 8.360 nan 0.000 0.458 88 L N 1.147 122.369 121.223 -0.002 0.000 2.017 88 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 88 L C 2.270 179.142 176.870 0.004 0.000 1.073 88 L CA 1.299 56.145 54.840 0.010 0.000 0.745 88 L CB -0.563 41.504 42.059 0.012 0.000 0.894 88 L HN 0.099 nan 8.230 nan 0.000 0.432 89 L N -0.687 120.510 121.223 -0.043 0.000 2.043 89 L HA -0.234 4.102 4.340 -0.007 0.000 0.212 89 L C 2.373 179.201 176.870 -0.070 0.000 1.075 89 L CA 2.536 57.301 54.840 -0.126 0.000 0.752 89 L CB -1.137 40.809 42.059 -0.189 0.000 0.891 89 L HN 0.383 nan 8.230 nan 0.000 0.432 90 T N -0.862 113.672 114.554 -0.034 0.000 2.720 90 T HA -0.193 4.153 4.350 -0.007 0.000 0.268 90 T C 1.817 176.534 174.700 0.029 0.000 1.037 90 T CA 1.515 63.613 62.100 -0.004 0.000 1.144 90 T CB -0.162 68.704 68.868 -0.004 0.000 0.864 90 T HN 0.394 nan 8.240 nan 0.000 0.444 91 Q N 0.938 120.760 119.800 0.035 0.000 2.123 91 Q HA 0.016 4.352 4.340 -0.007 0.000 0.199 91 Q C 2.448 178.494 176.000 0.077 0.000 0.966 91 Q CA 1.119 56.951 55.803 0.050 0.000 0.845 91 Q CB -0.351 28.414 28.738 0.044 0.000 0.907 91 Q HN 0.650 nan 8.270 nan 0.000 0.439 92 Q N 0.582 120.450 119.800 0.112 0.000 2.050 92 Q HA -0.206 4.130 4.340 -0.007 0.000 0.202 92 Q C 1.766 177.892 176.000 0.211 0.000 0.980 92 Q CA 1.622 57.534 55.803 0.181 0.000 0.840 92 Q CB -0.167 28.759 28.738 0.313 0.000 0.898 92 Q HN 0.407 nan 8.270 nan 0.000 0.424 93 D N 0.646 121.212 120.400 0.277 0.000 2.123 93 D HA -0.190 4.446 4.640 -0.007 0.000 0.196 93 D C 1.516 177.870 176.300 0.090 0.000 0.992 93 D CA 1.385 55.516 54.000 0.219 0.000 0.833 93 D CB 0.117 41.007 40.800 0.149 0.000 0.954 93 D HN 0.059 nan 8.370 nan 0.000 0.455 94 K N -0.269 120.170 120.400 0.065 0.000 2.160 94 K HA -0.148 4.168 4.320 -0.007 0.000 0.206 94 K C 2.192 178.804 176.600 0.021 0.000 1.047 94 K CA 1.134 57.442 56.287 0.034 0.000 0.930 94 K CB -0.143 32.378 32.500 0.034 0.000 0.720 94 K HN 0.369 nan 8.250 nan 0.000 0.450 95 I N 0.668 121.255 120.570 0.029 0.000 2.202 95 I HA -0.274 3.892 4.170 -0.007 0.000 0.242 95 I C 2.535 178.642 176.117 -0.017 0.000 1.091 95 I CA 1.118 62.424 61.300 0.011 0.000 1.368 95 I CB -0.432 37.581 38.000 0.021 0.000 1.058 95 I HN 0.150 nan 8.210 nan 0.000 0.410 96 A N 1.109 123.914 122.820 -0.026 0.000 1.877 96 A HA -0.229 4.087 4.320 -0.007 0.000 0.216 96 A C 2.055 179.607 177.584 -0.052 0.000 1.186 96 A CA 2.053 54.058 52.037 -0.053 0.000 0.620 96 A CB -0.765 18.198 19.000 -0.062 0.000 0.822 96 A HN 0.402 nan 8.150 nan 0.000 0.443 97 N N -0.162 118.518 118.700 -0.034 0.000 2.149 97 N HA -0.173 4.563 4.740 -0.007 0.000 0.188 97 N C 1.630 177.095 175.510 -0.075 0.000 1.019 97 N CA 1.748 54.770 53.050 -0.048 0.000 0.857 97 N CB -0.320 38.150 38.487 -0.029 0.000 0.997 97 N HN 0.528 nan 8.380 nan 0.000 0.426 98 K N 1.029 121.392 120.400 -0.062 0.000 2.025 98 K HA 0.091 4.407 4.320 -0.007 0.000 0.207 98 K C 1.817 178.363 176.600 -0.090 0.000 1.049 98 K CA 1.276 57.516 56.287 -0.078 0.000 0.933 98 K CB -0.599 31.885 32.500 -0.026 0.000 0.714 98 K HN 0.107 nan 8.250 nan 0.000 0.438 99 A N 0.936 123.713 122.820 -0.073 0.000 1.908 99 A HA -0.222 4.094 4.320 -0.007 0.000 0.218 99 A C 2.137 179.628 177.584 -0.156 0.000 1.181 99 A CA 2.029 54.013 52.037 -0.090 0.000 0.627 99 A CB -0.592 18.353 19.000 -0.092 0.000 0.818 99 A HN 0.410 nan 8.150 nan 0.000 0.445 100 K N -0.546 119.766 120.400 -0.146 0.000 2.002 100 K HA -0.215 4.101 4.320 -0.007 0.000 0.209 100 K C 1.494 177.984 176.600 -0.183 0.000 1.048 100 K CA 1.792 57.981 56.287 -0.164 0.000 0.930 100 K CB -0.254 32.175 32.500 -0.119 0.000 0.714 100 K HN 0.372 nan 8.250 nan 0.000 0.438 101 D N 0.819 121.111 120.400 -0.180 0.000 2.104 101 D HA -0.176 4.460 4.640 -0.007 0.000 0.194 101 D C 1.963 178.094 176.300 -0.281 0.000 0.994 101 D CA 1.294 55.156 54.000 -0.231 0.000 0.830 101 D CB -0.239 40.395 40.800 -0.276 0.000 0.959 101 D HN 0.282 nan 8.370 nan 0.000 0.452 102 I N 1.178 121.597 120.570 -0.251 0.000 2.163 102 I HA -0.305 3.861 4.170 -0.007 0.000 0.243 102 I C 2.504 178.584 176.117 -0.063 0.000 1.085 102 I CA 1.516 62.754 61.300 -0.103 0.000 1.347 102 I CB -0.341 37.732 38.000 0.122 0.000 1.044 102 I HN 0.029 nan 8.210 nan 0.000 0.408 103 S N 0.685 116.223 115.700 -0.271 0.000 2.399 103 S HA -0.095 4.371 4.470 -0.007 0.000 0.231 103 S C 2.124 176.582 174.600 -0.237 0.000 1.022 103 S CA 1.003 58.844 58.200 -0.598 0.000 0.983 103 S CB -1.169 61.375 63.200 -1.094 0.000 0.803 103 S HN 0.501 nan 8.310 nan 0.000 0.480 104 G N 2.296 110.999 108.800 -0.161 0.000 2.402 104 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.216 104 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.216 104 G C 1.704 176.601 174.900 -0.006 0.000 1.162 104 G CA 0.254 45.312 45.100 -0.070 0.000 0.777 104 G HN 0.362 nan 8.290 nan 0.000 0.539 105 R N 0.325 120.821 120.500 -0.006 0.000 2.096 105 R HA 0.012 4.348 4.340 -0.007 0.000 0.235 105 R C 2.643 179.027 176.300 0.139 0.000 1.127 105 R CA 0.711 56.852 56.100 0.068 0.000 0.968 105 R CB -1.295 29.087 30.300 0.138 0.000 0.861 105 R HN 0.357 nan 8.270 nan 0.000 0.440 106 V N 1.611 121.660 119.914 0.225 0.000 2.307 106 V HA -0.197 3.918 4.120 -0.007 0.000 0.245 106 V C 2.430 178.707 176.094 0.306 0.000 1.045 106 V CA 1.323 63.811 62.300 0.313 0.000 1.024 106 V CB -0.388 31.675 31.823 0.400 0.000 0.651 106 V HN 0.106 nan 8.190 nan 0.000 0.449 107 I N 1.142 121.906 120.570 0.323 0.000 2.226 107 I HA -0.160 4.006 4.170 -0.007 0.000 0.245 107 I C 2.635 178.781 176.117 0.049 0.000 1.100 107 I CA 2.005 63.461 61.300 0.260 0.000 1.374 107 I CB -1.890 36.253 38.000 0.237 0.000 1.057 107 I HN 0.382 nan 8.210 nan 0.000 0.413 108 G N 0.668 109.484 108.800 0.026 0.000 2.442 108 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.219 108 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.219 108 G C 1.807 176.646 174.900 -0.101 0.000 1.141 108 G CA 0.325 45.401 45.100 -0.040 0.000 0.763 108 G HN 0.363 nan 8.290 nan 0.000 0.554 109 R N -0.342 120.092 120.500 -0.110 0.000 2.334 109 R HA 0.170 4.506 4.340 -0.007 0.000 0.216 109 R C 0.394 176.567 176.300 -0.212 0.000 0.905 109 R CA -0.056 55.942 56.100 -0.170 0.000 1.064 109 R CB 0.200 30.371 30.300 -0.214 0.000 1.046 109 R HN 0.323 nan 8.270 nan 0.000 0.508 110 Q N 1.177 120.800 119.800 -0.296 0.000 2.439 110 Q HA -0.181 4.155 4.340 -0.007 0.000 0.325 110 Q C -0.679 175.166 176.000 -0.258 0.000 1.372 110 Q CA 0.439 55.805 55.803 -0.728 0.000 0.909 110 Q CB -1.389 26.735 28.738 -1.024 0.000 1.167 110 Q HN 0.423 nan 8.270 nan 0.000 0.418 111 L N 0.431 121.706 121.223 0.088 0.000 2.433 111 L HA 0.233 4.569 4.340 -0.007 0.000 0.275 111 L C -0.246 176.801 176.870 0.296 0.000 1.128 111 L CA -0.077 54.862 54.840 0.166 0.000 0.875 111 L CB 0.553 42.729 42.059 0.195 0.000 1.171 111 L HN 0.162 nan 8.230 nan 0.000 0.463 112 L N 6.881 128.218 121.223 0.191 0.000 2.272 112 L HA 0.439 4.775 4.340 -0.007 0.000 0.289 112 L C 0.269 177.169 176.870 0.050 0.000 1.032 112 L CA -0.692 54.252 54.840 0.174 0.000 0.810 112 L CB 1.154 43.310 42.059 0.163 0.000 1.205 112 L HN 0.464 nan 8.230 nan 0.000 0.422 113 I N 6.532 127.093 120.570 -0.015 0.000 2.517 113 I HA 0.230 4.396 4.170 -0.007 0.000 0.285 113 I C -1.791 174.287 176.117 -0.064 0.000 1.106 113 I CA -2.081 59.138 61.300 -0.135 0.000 1.402 113 I CB 0.687 38.508 38.000 -0.297 0.000 1.399 113 I HN 0.451 nan 8.210 nan 0.000 0.535 114 P HA -0.035 nan 4.420 nan 0.000 0.266 114 P C 0.695 177.981 177.300 -0.024 0.000 1.193 114 P CA 0.027 63.108 63.100 -0.032 0.000 0.770 114 P CB 0.574 32.251 31.700 -0.038 0.000 0.836 115 Q N 4.063 123.857 119.800 -0.010 0.000 2.096 115 Q HA -0.266 4.069 4.340 -0.007 0.000 0.208 115 Q C 1.871 177.870 176.000 -0.001 0.000 0.993 115 Q CA 2.798 58.599 55.803 -0.003 0.000 0.862 115 Q CB -1.236 27.502 28.738 -0.000 0.000 0.915 115 Q HN 0.521 nan 8.270 nan 0.000 0.416 116 A N -0.479 122.338 122.820 -0.005 0.000 2.121 116 A HA -0.028 4.287 4.320 -0.007 0.000 0.218 116 A C 1.806 179.393 177.584 0.005 0.000 1.154 116 A CA 1.216 53.253 52.037 -0.001 0.000 0.679 116 A CB -0.391 18.605 19.000 -0.006 0.000 0.795 116 A HN 0.463 nan 8.150 nan 0.000 0.458 117 L N -1.470 119.753 121.223 0.000 0.000 2.585 117 L HA 0.007 4.342 4.340 -0.007 0.000 0.226 117 L C 2.352 179.259 176.870 0.061 0.000 1.113 117 L CA 0.133 54.984 54.840 0.018 0.000 0.876 117 L CB -0.357 41.690 42.059 -0.020 0.000 1.072 117 L HN 0.416 nan 8.230 nan 0.000 0.468 118 Q N 0.170 119.995 119.800 0.041 0.000 2.030 118 Q HA -0.176 4.159 4.340 -0.007 0.000 0.204 118 Q C 2.364 178.431 176.000 0.112 0.000 0.986 118 Q CA 1.669 57.514 55.803 0.070 0.000 0.843 118 Q CB -0.191 28.568 28.738 0.034 0.000 0.904 118 Q HN 0.312 nan 8.270 nan 0.000 0.420 119 V N 1.663 121.620 119.914 0.072 0.000 2.261 119 V HA -0.194 3.922 4.120 -0.007 0.000 0.246 119 V C -0.841 175.296 176.094 0.073 0.000 1.047 119 V CA 2.062 64.400 62.300 0.063 0.000 1.015 119 V CB -1.584 30.261 31.823 0.038 0.000 0.642 119 V HN 0.352 nan 8.190 nan 0.000 0.446 120 P HA -0.179 nan 4.420 nan 0.000 0.220 120 P C 1.711 179.066 177.300 0.092 0.000 1.148 120 P CA 1.456 64.594 63.100 0.063 0.000 0.803 120 P CB -0.142 31.582 31.700 0.041 0.000 0.782 121 F N 0.956 120.902 119.950 -0.006 0.000 2.113 121 F HA -0.144 4.379 4.527 -0.007 0.000 0.297 121 F C 2.104 177.907 175.800 0.005 0.000 1.103 121 F CA 1.291 59.289 58.000 -0.003 0.000 1.248 121 F CB -0.557 38.399 39.000 -0.072 0.000 0.999 121 F HN -0.304 nan 8.300 nan 0.000 0.475 122 I N 0.746 121.359 120.570 0.071 0.000 2.226 122 I HA -0.245 3.921 4.170 -0.007 0.000 0.245 122 I C 2.739 178.809 176.117 -0.078 0.000 1.100 122 I CA 1.425 62.713 61.300 -0.020 0.000 1.374 122 I CB -2.072 35.975 38.000 0.077 0.000 1.057 122 I HN 0.251 nan 8.210 nan 0.000 0.413 123 A N 0.210 123.017 122.820 -0.021 0.000 1.902 123 A HA -0.287 4.029 4.320 -0.007 0.000 0.217 123 A C 2.368 179.937 177.584 -0.025 0.000 1.181 123 A CA 1.660 53.690 52.037 -0.012 0.000 0.623 123 A CB -1.114 17.897 19.000 0.019 0.000 0.818 123 A HN 0.489 nan 8.150 nan 0.000 0.443 124 Y N 0.009 120.198 120.300 -0.186 0.000 2.163 124 Y HA -0.123 4.423 4.550 -0.007 0.000 0.288 124 Y C 1.972 177.708 175.900 -0.272 0.000 1.136 124 Y CA 1.640 59.611 58.100 -0.215 0.000 1.147 124 Y CB -0.463 37.851 38.460 -0.244 0.000 0.987 124 Y HN 0.227 nan 8.280 nan 0.000 0.509 125 L N 0.900 121.798 121.223 -0.542 0.000 2.012 125 L HA -0.230 4.106 4.340 -0.007 0.000 0.210 125 L C 2.438 179.119 176.870 -0.314 0.000 1.073 125 L CA 2.494 57.002 54.840 -0.554 0.000 0.748 125 L CB -1.316 40.426 42.059 -0.527 0.000 0.891 125 L HN 0.410 nan 8.230 nan 0.000 0.431 126 Q N -0.473 119.210 119.800 -0.195 0.000 2.096 126 Q HA -0.255 4.081 4.340 -0.007 0.000 0.204 126 Q C 2.395 178.335 176.000 -0.101 0.000 0.982 126 Q CA 1.853 57.594 55.803 -0.105 0.000 0.850 126 Q CB -0.267 28.439 28.738 -0.054 0.000 0.901 126 Q HN 0.373 nan 8.270 nan 0.000 0.422 127 R N -1.064 119.359 120.500 -0.128 0.000 2.092 127 R HA -0.010 4.326 4.340 -0.007 0.000 0.231 127 R C 2.232 178.452 176.300 -0.133 0.000 1.119 127 R CA 1.450 57.492 56.100 -0.097 0.000 0.970 127 R CB -0.824 29.438 30.300 -0.064 0.000 0.864 127 R HN 0.415 nan 8.270 nan 0.000 0.440 128 C N -0.072 119.074 119.300 -0.256 0.000 2.440 128 C HA -0.010 4.446 4.460 -0.007 0.000 0.278 128 C C 2.356 177.276 174.990 -0.117 0.000 1.295 128 C CA 0.219 59.093 59.018 -0.240 0.000 1.738 128 C CB -0.782 26.704 27.740 -0.423 0.000 1.987 128 C HN 0.425 nan 8.230 nan 0.000 0.492 129 I N 1.398 121.906 120.570 -0.103 0.000 2.286 129 I HA -0.128 4.038 4.170 -0.007 0.000 0.248 129 I C 2.021 178.186 176.117 0.080 0.000 1.115 129 I CA 1.654 62.937 61.300 -0.028 0.000 1.392 129 I CB -1.488 36.475 38.000 -0.062 0.000 1.065 129 I HN 0.350 nan 8.210 nan 0.000 0.418 130 D N 1.225 121.649 120.400 0.039 0.000 2.178 130 D HA -0.116 4.520 4.640 -0.007 0.000 0.201 130 D C 2.279 178.602 176.300 0.038 0.000 0.980 130 D CA 1.402 55.435 54.000 0.055 0.000 0.842 130 D CB -0.006 40.801 40.800 0.012 0.000 0.948 130 D HN 0.311 nan 8.370 nan 0.000 0.472 131 A N 0.550 123.379 122.820 0.014 0.000 1.902 131 A HA -0.138 4.178 4.320 -0.007 0.000 0.217 131 A C 2.500 180.106 177.584 0.037 0.000 1.181 131 A CA 1.201 53.244 52.037 0.010 0.000 0.623 131 A CB -0.651 18.345 19.000 -0.007 0.000 0.818 131 A HN 0.161 nan 8.150 nan 0.000 0.443 132 V N -0.037 119.926 119.914 0.081 0.000 2.343 132 V HA -0.166 3.950 4.120 -0.007 0.000 0.247 132 V C 2.794 178.978 176.094 0.150 0.000 1.051 132 V CA 1.839 64.223 62.300 0.141 0.000 1.036 132 V CB -1.552 30.383 31.823 0.187 0.000 0.654 132 V HN 0.596 nan 8.190 nan 0.000 0.451 133 G N 0.020 108.907 108.800 0.145 0.000 2.422 133 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.218 133 G HA3 -0.244 3.711 3.960 -0.007 0.000 0.218 133 G C 1.571 176.391 174.900 -0.134 0.000 1.146 133 G CA 1.084 46.083 45.100 -0.168 0.000 0.769 133 G HN 0.445 nan 8.290 nan 0.000 0.547 134 L N 1.387 122.578 121.223 -0.053 0.000 2.046 134 L HA 0.179 4.515 4.340 -0.007 0.000 0.208 134 L C 3.019 179.863 176.870 -0.044 0.000 1.077 134 L CA 2.067 56.873 54.840 -0.056 0.000 0.747 134 L CB -0.797 41.238 42.059 -0.039 0.000 0.896 134 L HN 0.224 nan 8.230 nan 0.000 0.432 135 A N -0.942 121.870 122.820 -0.013 0.000 1.877 135 A HA -0.304 4.012 4.320 -0.007 0.000 0.216 135 A C 2.335 179.920 177.584 0.001 0.000 1.186 135 A CA 1.882 53.925 52.037 0.010 0.000 0.620 135 A CB -0.795 18.227 19.000 0.036 0.000 0.822 135 A HN 0.673 nan 8.150 nan 0.000 0.443 136 Q N -0.743 119.035 119.800 -0.037 0.000 2.096 136 Q HA -0.286 4.050 4.340 -0.007 0.000 0.204 136 Q C 2.274 178.233 176.000 -0.068 0.000 0.982 136 Q CA 1.972 57.734 55.803 -0.069 0.000 0.850 136 Q CB -0.192 28.425 28.738 -0.202 0.000 0.901 136 Q HN 0.825 nan 8.270 nan 0.000 0.422 137 Q N -0.032 119.715 119.800 -0.089 0.000 2.079 137 Q HA -0.143 4.193 4.340 -0.007 0.000 0.200 137 Q C 2.131 178.120 176.000 -0.018 0.000 0.974 137 Q CA 1.997 57.758 55.803 -0.069 0.000 0.840 137 Q CB -0.030 28.653 28.738 -0.092 0.000 0.898 137 Q HN 0.474 nan 8.270 nan 0.000 0.430 138 V N -1.963 117.946 119.914 -0.007 0.000 2.427 138 V HA -0.161 3.954 4.120 -0.007 0.000 0.248 138 V C 2.306 178.517 176.094 0.195 0.000 1.051 138 V CA 1.421 63.763 62.300 0.070 0.000 1.048 138 V CB -0.868 30.980 31.823 0.042 0.000 0.666 138 V HN 0.285 nan 8.190 nan 0.000 0.456 139 I N 1.399 122.035 120.570 0.110 0.000 2.315 139 I HA -0.113 4.053 4.170 -0.007 0.000 0.248 139 I C 2.612 178.778 176.117 0.082 0.000 1.117 139 I CA 1.690 63.048 61.300 0.096 0.000 1.404 139 I CB -1.797 36.242 38.000 0.066 0.000 1.071 139 I HN 0.560 nan 8.210 nan 0.000 0.419 140 N N 0.006 118.744 118.700 0.063 0.000 2.250 140 N HA -0.102 4.634 4.740 -0.007 0.000 0.181 140 N C 1.756 177.312 175.510 0.077 0.000 1.017 140 N CA 0.969 54.048 53.050 0.048 0.000 0.866 140 N CB -0.347 38.150 38.487 0.017 0.000 0.985 140 N HN 0.507 nan 8.380 nan 0.000 0.429 141 E N 0.760 121.036 120.200 0.128 0.000 2.268 141 E HA -0.112 4.234 4.350 -0.007 0.000 0.195 141 E C 1.812 178.559 176.600 0.244 0.000 0.995 141 E CA 0.180 56.702 56.400 0.203 0.000 0.836 141 E CB -0.119 29.742 29.700 0.267 0.000 0.763 141 E HN 0.200 nan 8.360 nan 0.000 0.491 142 L N 2.220 123.548 121.223 0.175 0.000 2.083 142 L HA -0.195 4.141 4.340 -0.007 0.000 0.209 142 L C 1.459 178.306 176.870 -0.038 0.000 1.083 142 L CA 2.025 56.855 54.840 -0.016 0.000 0.752 142 L CB -0.487 41.561 42.059 -0.017 0.000 0.899 142 L HN 0.026 nan 8.230 nan 0.000 0.433 143 D N -0.718 119.686 120.400 0.007 0.000 2.218 143 D HA -0.158 4.478 4.640 -0.007 0.000 0.204 143 D C 1.863 178.163 176.300 -0.001 0.000 0.976 143 D CA 1.369 55.368 54.000 -0.002 0.000 0.853 143 D CB -1.122 39.681 40.800 0.006 0.000 0.939 143 D HN 0.535 nan 8.370 nan 0.000 0.481 144 D N 1.104 121.516 120.400 0.020 0.000 2.104 144 D HA -0.091 4.544 4.640 -0.007 0.000 0.194 144 D C 2.313 178.617 176.300 0.006 0.000 0.994 144 D CA 1.543 55.559 54.000 0.026 0.000 0.830 144 D CB -0.824 40.014 40.800 0.064 0.000 0.959 144 D HN 0.262 nan 8.370 nan 0.000 0.452 145 L N -0.406 120.793 121.223 -0.039 0.000 2.056 145 L HA -0.062 4.274 4.340 -0.007 0.000 0.207 145 L C 3.034 179.874 176.870 -0.051 0.000 1.078 145 L CA 0.858 55.652 54.840 -0.077 0.000 0.749 145 L CB -0.335 41.573 42.059 -0.252 0.000 0.901 145 L HN 0.355 nan 8.230 nan 0.000 0.433 146 L N 0.084 121.271 121.223 -0.060 0.000 2.027 146 L HA -0.157 4.179 4.340 -0.007 0.000 0.206 146 L C 3.012 179.876 176.870 -0.011 0.000 1.074 146 L CA 2.201 57.018 54.840 -0.039 0.000 0.745 146 L CB -1.042 40.993 42.059 -0.040 0.000 0.898 146 L HN 0.590 nan 8.230 nan 0.000 0.433 147 E N -0.658 119.539 120.200 -0.005 0.000 2.015 147 E HA 0.066 4.411 4.350 -0.007 0.000 0.191 147 E C 1.592 178.201 176.600 0.016 0.000 0.991 147 E CA 0.927 57.329 56.400 0.004 0.000 0.802 147 E CB -1.016 28.686 29.700 0.003 0.000 0.759 147 E HN 0.922 nan 8.360 nan 0.000 0.447 148 A N 1.404 124.237 122.820 0.022 0.000 2.906 148 A HA 0.521 4.837 4.320 -0.007 0.000 0.289 148 A C 1.275 178.918 177.584 0.099 0.000 1.675 148 A CA 0.251 52.314 52.037 0.044 0.000 1.372 148 A CB -0.898 18.114 19.000 0.019 0.000 1.091 148 A HN 0.633 nan 8.150 nan 0.000 0.579 149 G N 1.297 110.148 108.800 0.085 0.000 3.084 149 G HA2 0.289 4.245 3.960 -0.007 0.000 0.254 149 G HA3 0.289 4.245 3.960 -0.007 0.000 0.254 149 G C -0.287 174.691 174.900 0.131 0.000 0.834 149 G CA -0.006 45.139 45.100 0.075 0.000 1.999 149 G HN 0.561 nan 8.290 nan 0.000 0.611 150 F N 0.667 120.604 119.950 -0.022 0.000 2.458 150 F HA 0.612 5.136 4.527 -0.005 0.000 0.336 150 F C 0.458 176.247 175.800 -0.018 0.000 1.114 150 F CA -1.607 56.384 58.000 -0.015 0.000 0.987 150 F CB 1.435 40.430 39.000 -0.009 0.000 1.130 150 F HN 0.092 nan 8.300 nan 0.000 0.458 151 R N 2.826 123.019 120.500 -0.512 0.000 2.457 151 R HA 0.532 4.868 4.340 -0.007 0.000 0.284 151 R C 0.588 176.579 176.300 -0.515 0.000 1.024 151 R CA 0.544 56.418 56.100 -0.377 0.000 1.025 151 R CB 1.109 31.236 30.300 -0.289 0.000 1.063 151 R HN 1.007 nan 8.270 nan 0.000 0.493 152 G N 2.157 110.830 108.800 -0.211 0.000 2.131 152 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.223 152 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.223 152 G C 0.511 175.450 174.900 0.065 0.000 0.990 152 G CA 0.232 45.270 45.100 -0.104 0.000 0.671 152 G HN 0.665 nan 8.290 nan 0.000 0.521 153 R N -0.350 120.211 120.500 0.102 0.000 2.435 153 R HA 0.150 4.486 4.340 -0.007 0.000 0.221 153 R C 2.306 178.685 176.300 0.132 0.000 0.885 153 R CA 0.694 56.900 56.100 0.177 0.000 1.018 153 R CB 0.118 30.584 30.300 0.276 0.000 1.259 153 R HN 0.595 nan 8.270 nan 0.000 0.597 154 E N 0.685 120.924 120.200 0.066 0.000 2.118 154 E HA -0.153 4.193 4.350 -0.007 0.000 0.195 154 E C 1.584 178.253 176.600 0.116 0.000 0.992 154 E CA 1.494 57.921 56.400 0.044 0.000 0.804 154 E CB -0.253 29.436 29.700 -0.017 0.000 0.741 154 E HN -0.007 nan 8.360 nan 0.000 0.458 155 V N 1.867 121.834 119.914 0.087 0.000 2.358 155 V HA -0.243 3.873 4.120 -0.007 0.000 0.246 155 V C 2.036 178.193 176.094 0.104 0.000 1.047 155 V CA 2.151 64.501 62.300 0.084 0.000 1.035 155 V CB -0.548 31.305 31.823 0.050 0.000 0.658 155 V HN 0.307 nan 8.190 nan 0.000 0.452 156 D N -0.671 119.797 120.400 0.113 0.000 2.144 156 D HA -0.202 4.434 4.640 -0.007 0.000 0.199 156 D C 1.879 178.254 176.300 0.124 0.000 0.984 156 D CA 1.443 55.503 54.000 0.101 0.000 0.834 156 D CB -0.412 40.447 40.800 0.099 0.000 0.955 156 D HN 0.560 nan 8.370 nan 0.000 0.465 157 F N 1.137 121.100 119.950 0.023 0.000 2.102 157 F HA -0.186 4.339 4.527 -0.004 0.000 0.298 157 F C 2.295 178.102 175.800 0.012 0.000 1.105 157 F CA 1.238 59.249 58.000 0.017 0.000 1.239 157 F CB -0.371 38.641 39.000 0.020 0.000 0.991 157 F HN -0.046 nan 8.300 nan 0.000 0.474 158 V N 0.411 120.486 119.914 0.268 0.000 2.358 158 V HA -0.273 3.843 4.120 -0.007 0.000 0.246 158 V C 2.715 178.826 176.094 0.027 0.000 1.047 158 V CA 1.590 63.976 62.300 0.144 0.000 1.035 158 V CB -1.500 30.413 31.823 0.151 0.000 0.658 158 V HN 0.490 nan 8.190 nan 0.000 0.452 159 A N -0.334 122.505 122.820 0.031 0.000 1.892 159 A HA -0.210 4.106 4.320 -0.007 0.000 0.218 159 A C 1.607 179.169 177.584 -0.036 0.000 1.188 159 A CA 1.451 53.490 52.037 0.004 0.000 0.631 159 A CB -0.353 18.656 19.000 0.015 0.000 0.822 159 A HN 0.549 nan 8.150 nan 0.000 0.447 163 N N 1.917 120.595 118.700 -0.037 0.000 2.120 163 N HA -0.138 4.598 4.740 -0.007 0.000 0.188 163 N C 1.494 176.983 175.510 -0.035 0.000 1.024 163 N CA 1.547 54.578 53.050 -0.032 0.000 0.852 163 N CB -0.070 38.397 38.487 -0.033 0.000 1.003 163 N HN 0.416 nan 8.380 nan 0.000 0.424 164 E N 0.555 120.724 120.200 -0.051 0.000 2.047 164 E HA -0.129 4.217 4.350 -0.007 0.000 0.191 164 E C 2.009 178.587 176.600 -0.037 0.000 0.987 164 E CA 0.484 56.854 56.400 -0.050 0.000 0.799 164 E CB -0.343 29.313 29.700 -0.074 0.000 0.752 164 E HN 0.185 nan 8.360 nan 0.000 0.449 165 L N 2.085 123.287 121.223 -0.035 0.000 2.046 165 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 165 L C 1.597 178.460 176.870 -0.012 0.000 1.077 165 L CA 1.843 56.670 54.840 -0.021 0.000 0.747 165 L CB -0.592 41.457 42.059 -0.016 0.000 0.896 165 L HN -0.081 nan 8.230 nan 0.000 0.432 166 D N -0.238 120.155 120.400 -0.012 0.000 2.133 166 D HA -0.241 4.394 4.640 -0.007 0.000 0.195 166 D C 2.330 178.627 176.300 -0.005 0.000 0.997 166 D CA 1.897 55.893 54.000 -0.006 0.000 0.840 166 D CB -0.166 40.630 40.800 -0.007 0.000 0.947 166 D HN 0.432 nan 8.370 nan 0.000 0.452 167 I N 0.484 121.048 120.570 -0.010 0.000 2.179 167 I HA -0.239 3.927 4.170 -0.007 0.000 0.242 167 I C 2.418 178.532 176.117 -0.005 0.000 1.088 167 I CA 0.777 62.073 61.300 -0.008 0.000 1.357 167 I CB -0.124 37.868 38.000 -0.013 0.000 1.051 167 I HN -0.022 nan 8.210 nan 0.000 0.409 168 I N 0.431 120.996 120.570 -0.008 0.000 2.179 168 I HA -0.281 3.885 4.170 -0.007 0.000 0.242 168 I C 2.440 178.559 176.117 0.003 0.000 1.088 168 I CA 1.486 62.783 61.300 -0.005 0.000 1.357 168 I CB -0.415 37.578 38.000 -0.011 0.000 1.051 168 I HN 0.241 nan 8.210 nan 0.000 0.409 169 E N 0.450 120.653 120.200 0.005 0.000 2.118 169 E HA -0.290 4.055 4.350 -0.007 0.000 0.195 169 E C 2.095 178.708 176.600 0.020 0.000 0.992 169 E CA 1.347 57.756 56.400 0.015 0.000 0.804 169 E CB -0.071 29.637 29.700 0.013 0.000 0.741 169 E HN 0.452 nan 8.360 nan 0.000 0.458 170 E N 0.598 120.806 120.200 0.014 0.000 2.047 170 E HA -0.213 4.132 4.350 -0.007 0.000 0.191 170 E C 1.431 178.043 176.600 0.020 0.000 0.987 170 E CA 1.311 57.719 56.400 0.014 0.000 0.799 170 E CB 0.150 29.855 29.700 0.008 0.000 0.752 170 E HN 0.147 nan 8.360 nan 0.000 0.449 171 D N -0.198 120.214 120.400 0.019 0.000 2.097 171 D HA -0.154 4.482 4.640 -0.007 0.000 0.195 171 D C 2.171 178.501 176.300 0.050 0.000 0.989 171 D CA 2.130 56.146 54.000 0.026 0.000 0.827 171 D CB -0.657 40.153 40.800 0.017 0.000 0.966 171 D HN 0.376 nan 8.370 nan 0.000 0.456 172 T N -1.584 113.004 114.554 0.057 0.000 2.777 172 T HA -0.135 4.211 4.350 -0.007 0.000 0.266 172 T C 1.795 176.579 174.700 0.141 0.000 1.040 172 T CA 1.652 63.822 62.100 0.116 0.000 1.141 172 T CB -0.728 68.183 68.868 0.072 0.000 0.868 172 T HN -0.038 nan 8.240 nan 0.000 0.444 173 D N 1.684 122.132 120.400 0.080 0.000 2.123 173 D HA -0.107 4.529 4.640 -0.007 0.000 0.196 173 D C 2.074 178.392 176.300 0.031 0.000 0.992 173 D CA 1.301 55.333 54.000 0.054 0.000 0.833 173 D CB -0.642 40.178 40.800 0.033 0.000 0.954 173 D HN 0.581 nan 8.370 nan 0.000 0.455 174 D N 0.051 120.468 120.400 0.028 0.000 2.117 174 D HA -0.048 4.588 4.640 -0.007 0.000 0.197 174 D C 2.238 178.541 176.300 0.005 0.000 0.987 174 D CA 0.568 54.576 54.000 0.013 0.000 0.829 174 D CB -0.461 40.348 40.800 0.015 0.000 0.961 174 D HN 0.304 nan 8.370 nan 0.000 0.460 175 L N 0.367 121.610 121.223 0.033 0.000 2.141 175 L HA -0.148 4.188 4.340 -0.007 0.000 0.209 175 L C 2.573 179.372 176.870 -0.119 0.000 1.094 175 L CA 0.901 55.753 54.840 0.019 0.000 0.763 175 L CB -0.337 41.800 42.059 0.131 0.000 0.908 175 L HN 0.044 nan 8.230 nan 0.000 0.437 176 Q N 0.605 120.316 119.800 -0.149 0.000 2.079 176 Q HA -0.189 4.147 4.340 -0.007 0.000 0.200 176 Q C 2.347 178.230 176.000 -0.196 0.000 0.974 176 Q CA 1.487 57.073 55.803 -0.362 0.000 0.840 176 Q CB 0.024 28.673 28.738 -0.148 0.000 0.898 176 Q HN 0.507 nan 8.270 nan 0.000 0.430 177 I N 0.527 121.043 120.570 -0.091 0.000 2.179 177 I HA -0.323 3.843 4.170 -0.007 0.000 0.242 177 I C 2.447 178.536 176.117 -0.048 0.000 1.088 177 I CA 1.370 62.637 61.300 -0.056 0.000 1.357 177 I CB -0.251 37.730 38.000 -0.031 0.000 1.051 177 I HN 0.307 nan 8.210 nan 0.000 0.409 178 Q N 0.110 119.882 119.800 -0.048 0.000 2.096 178 Q HA -0.252 4.084 4.340 -0.007 0.000 0.204 178 Q C 2.254 178.231 176.000 -0.038 0.000 0.982 178 Q CA 1.599 57.385 55.803 -0.029 0.000 0.850 178 Q CB -0.244 28.482 28.738 -0.021 0.000 0.901 178 Q HN 0.357 nan 8.270 nan 0.000 0.422 179 L N 0.687 121.855 121.223 -0.092 0.000 2.027 179 L HA -0.153 4.183 4.340 -0.007 0.000 0.206 179 L C 2.077 178.906 176.870 -0.069 0.000 1.074 179 L CA 1.756 56.536 54.840 -0.100 0.000 0.745 179 L CB -0.210 41.717 42.059 -0.221 0.000 0.898 179 L HN 0.011 nan 8.230 nan 0.000 0.433 180 R N -1.032 119.434 120.500 -0.057 0.000 2.092 180 R HA -0.139 4.197 4.340 -0.007 0.000 0.231 180 R C 2.422 178.790 176.300 0.114 0.000 1.119 180 R CA 1.328 57.460 56.100 0.053 0.000 0.970 180 R CB -0.381 29.978 30.300 0.099 0.000 0.864 180 R HN 0.360 nan 8.270 nan 0.000 0.440 181 R N 1.212 121.753 120.500 0.069 0.000 2.073 181 R HA -0.176 4.160 4.340 -0.007 0.000 0.234 181 R C 1.984 178.369 176.300 0.143 0.000 1.134 181 R CA 1.718 57.889 56.100 0.118 0.000 0.952 181 R CB -0.026 30.312 30.300 0.062 0.000 0.850 181 R HN 0.309 nan 8.270 nan 0.000 0.433 182 Q N 0.186 120.025 119.800 0.066 0.000 2.124 182 Q HA -0.171 4.164 4.340 -0.007 0.000 0.202 182 Q C 2.151 178.169 176.000 0.031 0.000 0.977 182 Q CA 1.303 57.130 55.803 0.039 0.000 0.850 182 Q CB -0.119 28.625 28.738 0.010 0.000 0.901 182 Q HN 0.257 nan 8.270 nan 0.000 0.429 183 L N 0.099 121.329 121.223 0.011 0.000 2.046 183 L HA -0.142 4.194 4.340 -0.007 0.000 0.208 183 L C 2.002 178.923 176.870 0.085 0.000 1.077 183 L CA 1.586 56.397 54.840 -0.047 0.000 0.747 183 L CB -0.696 41.201 42.059 -0.270 0.000 0.896 183 L HN 0.139 nan 8.230 nan 0.000 0.432 184 F N 0.689 120.668 119.950 0.048 0.000 2.126 184 F HA -0.164 4.359 4.527 -0.007 0.000 0.299 184 F C 2.283 178.110 175.800 0.044 0.000 1.096 184 F CA 1.431 59.491 58.000 0.099 0.000 1.255 184 F CB -0.743 38.319 39.000 0.103 0.000 0.997 184 F HN 0.161 nan 8.300 nan 0.000 0.479 185 A N -0.543 122.256 122.820 -0.035 0.000 2.067 185 A HA -0.096 4.220 4.320 -0.007 0.000 0.219 185 A C 1.919 179.429 177.584 -0.123 0.000 1.158 185 A CA 1.499 53.456 52.037 -0.133 0.000 0.661 185 A CB -0.815 18.170 19.000 -0.026 0.000 0.801 185 A HN 0.423 nan 8.150 nan 0.000 0.452 186 L N -0.614 120.564 121.223 -0.074 0.000 2.554 186 L HA 0.182 4.518 4.340 -0.007 0.000 0.225 186 L C 1.784 178.620 176.870 -0.058 0.000 1.104 186 L CA 0.855 55.660 54.840 -0.059 0.000 0.866 186 L CB -0.366 41.668 42.059 -0.041 0.000 1.047 186 L HN 0.431 nan 8.230 nan 0.000 0.468 187 E N -0.498 119.666 120.200 -0.060 0.000 2.097 187 E HA -0.272 4.074 4.350 -0.007 0.000 0.196 187 E C 2.084 178.665 176.600 -0.031 0.000 1.000 187 E CA 1.725 58.113 56.400 -0.020 0.000 0.804 187 E CB -0.192 29.520 29.700 0.020 0.000 0.740 187 E HN 0.647 nan 8.360 nan 0.000 0.454 188 S N 0.870 116.530 115.700 -0.067 0.000 2.440 188 S HA -0.192 4.273 4.470 -0.007 0.000 0.238 188 S C 1.545 176.125 174.600 -0.033 0.000 1.010 188 S CA 1.136 59.304 58.200 -0.053 0.000 0.972 188 S CB -0.220 62.935 63.200 -0.075 0.000 0.774 188 S HN 0.282 nan 8.310 nan 0.000 0.501 189 E N 0.371 120.552 120.200 -0.032 0.000 2.479 189 E HA 0.310 4.656 4.350 -0.007 0.000 0.193 189 E C 0.038 176.631 176.600 -0.012 0.000 1.049 189 E CA 0.016 56.403 56.400 -0.022 0.000 0.870 189 E CB 0.113 29.799 29.700 -0.024 0.000 0.944 189 E HN 0.543 nan 8.360 nan 0.000 0.492 190 L N 0.443 121.662 121.223 -0.007 0.000 2.301 190 L HA 0.319 4.654 4.340 -0.007 0.000 0.264 190 L C 0.192 177.071 176.870 0.015 0.000 1.016 190 L CA -1.167 53.676 54.840 0.004 0.000 0.821 190 L CB 1.239 43.301 42.059 0.004 0.000 1.346 190 L HN -0.028 nan 8.230 nan 0.000 0.429 191 N N 2.020 120.734 118.700 0.023 0.000 2.513 191 N HA 0.094 4.829 4.740 -0.007 0.000 0.268 191 N C -1.893 173.648 175.510 0.052 0.000 1.180 191 N CA -1.178 51.893 53.050 0.034 0.000 0.948 191 N CB 1.757 40.264 38.487 0.033 0.000 1.083 191 N HN 0.339 nan 8.380 nan 0.000 0.455 192 P HA -0.116 nan 4.420 nan 0.000 0.217 192 P C 1.519 178.873 177.300 0.091 0.000 1.150 192 P CA 0.813 63.953 63.100 0.066 0.000 0.832 192 P CB 0.321 32.051 31.700 0.051 0.000 0.787 193 V N 1.242 121.222 119.914 0.110 0.000 2.343 193 V HA -0.210 3.905 4.120 -0.007 0.000 0.247 193 V C 2.213 178.465 176.094 0.265 0.000 1.051 193 V CA 2.298 64.709 62.300 0.185 0.000 1.036 193 V CB -1.353 30.589 31.823 0.198 0.000 0.654 193 V HN 0.053 nan 8.190 nan 0.000 0.451 194 D N -0.021 120.488 120.400 0.182 0.000 2.123 194 D HA -0.080 4.556 4.640 -0.007 0.000 0.196 194 D C 1.213 177.598 176.300 0.142 0.000 0.992 194 D CA 0.713 54.813 54.000 0.167 0.000 0.833 194 D CB -0.481 40.369 40.800 0.082 0.000 0.954 194 D HN 0.292 nan 8.370 nan 0.000 0.455 198 L N -0.610 120.651 121.223 0.064 0.000 2.027 198 L HA -0.198 4.138 4.340 -0.007 0.000 0.206 198 L C 2.067 178.853 176.870 -0.140 0.000 1.074 198 L CA 1.817 56.613 54.840 -0.072 0.000 0.745 198 L CB -0.624 41.338 42.059 -0.163 0.000 0.898 198 L HN 0.169 nan 8.230 nan 0.000 0.433 199 Y N 0.182 120.434 120.300 -0.079 0.000 2.207 199 Y HA -0.294 4.251 4.550 -0.007 0.000 0.287 199 Y C 2.649 178.415 175.900 -0.223 0.000 1.156 199 Y CA 1.502 59.530 58.100 -0.119 0.000 1.182 199 Y CB -0.360 38.027 38.460 -0.121 0.000 0.979 199 Y HN 0.034 nan 8.280 nan 0.000 0.521 200 K N -0.226 120.031 120.400 -0.240 0.000 2.057 200 K HA -0.116 4.199 4.320 -0.007 0.000 0.207 200 K C 2.023 178.094 176.600 -0.882 0.000 1.049 200 K CA 1.912 57.775 56.287 -0.708 0.000 0.931 200 K CB -0.544 31.369 32.500 -0.980 0.000 0.714 200 K HN 0.185 nan 8.250 nan 0.000 0.440 201 T N 0.865 115.192 114.554 -0.378 0.000 2.746 201 T HA -0.085 4.261 4.350 -0.007 0.000 0.267 201 T C 1.779 176.649 174.700 0.284 0.000 1.039 201 T CA 1.561 63.746 62.100 0.142 0.000 1.142 201 T CB -0.226 68.834 68.868 0.320 0.000 0.866 201 T HN 0.141 nan 8.240 nan 0.000 0.444 202 I N 0.909 121.604 120.570 0.207 0.000 2.226 202 I HA -0.175 3.991 4.170 -0.007 0.000 0.245 202 I C 2.776 179.045 176.117 0.254 0.000 1.100 202 I CA 1.402 62.869 61.300 0.278 0.000 1.374 202 I CB -0.361 37.696 38.000 0.094 0.000 1.057 202 I HN 0.343 nan 8.210 nan 0.000 0.413 203 E N 0.661 120.916 120.200 0.091 0.000 2.051 203 E HA -0.240 4.105 4.350 -0.007 0.000 0.192 203 E C 2.206 178.933 176.600 0.212 0.000 0.991 203 E CA 1.482 57.931 56.400 0.083 0.000 0.799 203 E CB -0.093 29.564 29.700 -0.071 0.000 0.748 203 E HN 0.430 nan 8.360 nan 0.000 0.449 204 W N 0.562 121.964 121.300 0.170 0.000 2.338 204 W HA -0.146 4.510 4.660 -0.007 0.000 0.304 204 W C 2.289 178.882 176.519 0.124 0.000 1.212 204 W CA 0.501 57.935 57.345 0.148 0.000 1.264 204 W CB -1.116 28.451 29.460 0.178 0.000 1.142 204 W HN 0.060 nan 8.180 nan 0.000 0.512 205 V N 0.716 120.854 119.914 0.374 0.000 2.295 205 V HA -0.205 3.911 4.120 -0.007 0.000 0.246 205 V C 2.613 178.721 176.094 0.023 0.000 1.049 205 V CA 2.207 64.597 62.300 0.150 0.000 1.024 205 V CB -1.571 30.285 31.823 0.055 0.000 0.648 205 V HN 0.244 nan 8.190 nan 0.000 0.447 206 G N 0.232 109.108 108.800 0.127 0.000 2.469 206 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.219 206 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.219 206 G C 1.644 176.596 174.900 0.088 0.000 1.150 206 G CA 1.075 46.245 45.100 0.116 0.000 0.763 206 G HN 0.602 nan 8.290 nan 0.000 0.561 207 G N 0.887 109.769 108.800 0.137 0.000 2.475 207 G HA2 -0.190 3.765 3.960 -0.007 0.000 0.220 207 G HA3 -0.190 3.765 3.960 -0.007 0.000 0.220 207 G C 1.796 176.742 174.900 0.077 0.000 1.125 207 G CA 0.874 46.048 45.100 0.124 0.000 0.755 207 G HN 0.458 nan 8.290 nan 0.000 0.565 208 L N 0.545 121.802 121.223 0.056 0.000 2.042 208 L HA -0.094 4.242 4.340 -0.007 0.000 0.210 208 L C 3.384 180.262 176.870 0.013 0.000 1.076 208 L CA 1.168 56.023 54.840 0.024 0.000 0.749 208 L CB -0.400 41.657 42.059 -0.004 0.000 0.893 208 L HN 0.304 nan 8.230 nan 0.000 0.432 209 A N -0.375 122.443 122.820 -0.004 0.000 1.930 209 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 209 A C 1.919 179.516 177.584 0.021 0.000 1.175 209 A CA 1.712 53.748 52.037 -0.002 0.000 0.627 209 A CB -0.437 18.549 19.000 -0.023 0.000 0.815 209 A HN 0.337 nan 8.150 nan 0.000 0.443 210 D N 0.281 120.702 120.400 0.035 0.000 2.117 210 D HA -0.126 4.510 4.640 -0.007 0.000 0.197 210 D C 1.931 178.255 176.300 0.040 0.000 0.987 210 D CA 1.083 55.108 54.000 0.041 0.000 0.829 210 D CB -0.364 40.468 40.800 0.054 0.000 0.961 210 D HN 0.454 nan 8.370 nan 0.000 0.460 211 L N 0.615 121.864 121.223 0.042 0.000 2.046 211 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 211 L C 2.537 179.432 176.870 0.041 0.000 1.077 211 L CA 1.084 55.949 54.840 0.042 0.000 0.747 211 L CB -0.439 41.646 42.059 0.042 0.000 0.896 211 L HN -0.025 nan 8.230 nan 0.000 0.432 212 A N -0.166 122.677 122.820 0.038 0.000 1.933 212 A HA -0.272 4.044 4.320 -0.007 0.000 0.218 212 A C 2.286 179.891 177.584 0.034 0.000 1.175 212 A CA 1.937 53.997 52.037 0.039 0.000 0.628 212 A CB -0.528 18.494 19.000 0.036 0.000 0.814 212 A HN 0.508 nan 8.150 nan 0.000 0.444 213 E N -0.213 120.004 120.200 0.030 0.000 2.077 213 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 213 E C 2.185 178.805 176.600 0.032 0.000 0.989 213 E CA 1.062 57.478 56.400 0.027 0.000 0.800 213 E CB -0.114 29.601 29.700 0.025 0.000 0.746 213 E HN 0.619 nan 8.360 nan 0.000 0.452 214 R N 0.002 120.523 120.500 0.035 0.000 2.120 214 R HA -0.091 4.245 4.340 -0.007 0.000 0.234 214 R C 2.442 178.766 176.300 0.040 0.000 1.123 214 R CA 1.107 57.229 56.100 0.036 0.000 0.975 214 R CB -0.148 30.174 30.300 0.035 0.000 0.866 214 R HN 0.111 nan 8.270 nan 0.000 0.446 215 V N 0.239 120.180 119.914 0.045 0.000 2.255 215 V HA -0.203 3.912 4.120 -0.007 0.000 0.247 215 V C 2.406 178.533 176.094 0.055 0.000 1.051 215 V CA 2.227 64.558 62.300 0.051 0.000 1.018 215 V CB -0.969 30.889 31.823 0.058 0.000 0.641 215 V HN 0.543 nan 8.190 nan 0.000 0.445 216 G N -0.951 107.881 108.800 0.053 0.000 2.422 216 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.218 216 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.218 216 G C 1.847 176.786 174.900 0.065 0.000 1.146 216 G CA 1.169 46.307 45.100 0.063 0.000 0.769 216 G HN 0.502 nan 8.290 nan 0.000 0.547 217 S N 0.196 115.925 115.700 0.048 0.000 2.368 217 S HA -0.113 4.352 4.470 -0.007 0.000 0.225 217 S C 2.367 176.992 174.600 0.042 0.000 1.030 217 S CA 1.455 59.681 58.200 0.043 0.000 0.999 217 S CB -0.173 63.048 63.200 0.034 0.000 0.844 217 S HN 0.394 nan 8.310 nan 0.000 0.459 218 R N 1.639 122.163 120.500 0.040 0.000 2.096 218 R HA 0.082 4.418 4.340 -0.007 0.000 0.235 218 R C 1.933 178.254 176.300 0.035 0.000 1.127 218 R CA 1.321 57.440 56.100 0.033 0.000 0.968 218 R CB -0.890 29.427 30.300 0.029 0.000 0.861 218 R HN 0.409 nan 8.270 nan 0.000 0.440 219 L N 0.189 121.445 121.223 0.054 0.000 2.046 219 L HA -0.103 4.233 4.340 -0.007 0.000 0.208 219 L C 2.569 179.473 176.870 0.057 0.000 1.077 219 L CA 1.905 56.781 54.840 0.060 0.000 0.747 219 L CB -0.605 41.523 42.059 0.116 0.000 0.896 219 L HN 0.388 nan 8.230 nan 0.000 0.432 220 E N 0.516 120.763 120.200 0.078 0.000 2.077 220 E HA -0.147 4.199 4.350 -0.007 0.000 0.193 220 E C 1.274 177.895 176.600 0.035 0.000 0.989 220 E CA 0.422 56.865 56.400 0.072 0.000 0.800 220 E CB 0.102 29.848 29.700 0.076 0.000 0.746 220 E HN 0.313 nan 8.360 nan 0.000 0.452 224 A N 0.359 123.172 122.820 -0.013 0.000 2.168 224 A HA -0.001 4.315 4.320 -0.007 0.000 0.215 224 A C 2.056 179.632 177.584 -0.014 0.000 1.152 224 A CA 0.973 53.005 52.037 -0.008 0.000 0.716 224 A CB -0.308 18.692 19.000 0.001 0.000 0.794 224 A HN 0.331 nan 8.150 nan 0.000 0.465 225 R N -0.699 119.791 120.500 -0.017 0.000 2.153 225 R HA 0.149 4.485 4.340 -0.007 0.000 0.218 225 R C 1.249 177.536 176.300 -0.023 0.000 1.072 225 R CA 0.672 56.761 56.100 -0.018 0.000 0.990 225 R CB -0.656 29.634 30.300 -0.017 0.000 0.889 225 R HN 0.468 nan 8.270 nan 0.000 0.452 226 V N 0.000 119.896 119.914 -0.030 0.000 2.409 226 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 226 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 226 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556